4,7-dimethyl-6-[3-[(3S)-3-methylpiperidin-1-yl]propyl]purino[7,8-a]imidazole-1,3-dione

C18H26N6O2 — CID 41334235

IUPAC4,7-dimethyl-6-[3-[(3S)-3-methylpiperidin-1-yl]propyl]purino[7,8-a]imidazole-1,3-dione
SMILESCc1cn2c3c(=O)[nH]c(=O)n(C)c3nc2n1CCCN1CCC[C@H](C)C1
InChIInChI=1S/C18H26N6O2/c1-12-6-4-7-22(10-12)8-5-9-23-13(2)11-24-14-15(19-17(23)24)21(3)18(26)20-16(14)25/h11-12H,4-10H2,1-3H3,(H,20,25,26)/t12-/m0/s1
InChIKeyOYRJZUYEDRQYAA-LBPRGKRZSA-N
MW358.45 g/mol
LogP1.11
Rot. Bonds4

About 4,7-dimethyl-6-[3-[(3S)-3-methylpiperidin-1-yl]propyl]purino[7,8-a]imidazole-1,3-dione

4,7-dimethyl-6-[3-[(3S)-3-methylpiperidin-1-yl]propyl]purino[7,8-a]imidazole-1,3-dione (PubChem CID 41334235) has the molecular formula C18H26N6O2 and a molecular weight of 358.45 g/mol. Its IUPAC name is 4,7-dimethyl-6-[3-[(3S)-3-methylpiperidin-1-yl]propyl]purino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name4,7-dimethyl-6-[3-[(3S)-3-methylpiperidin-1-yl]propyl]purino[7,8-a]imidazole-1,3-dione
PubChem CID41334235
Molecular FormulaC18H26N6O2
Molecular Weight358.45 g/mol
Exact Mass358.21
IUPAC Name4,7-dimethyl-6-[3-[(3S)-3-methylpiperidin-1-yl]propyl]purino[7,8-a]imidazole-1,3-dione
SMILESCc1cn2c3c(=O)[nH]c(=O)n(C)c3nc2n1CCCN1CCC[C@H](C)C1
InChIInChI=1S/C18H26N6O2/c1-12-6-4-7-22(10-12)8-5-9-23-13(2)11-24-14-15(19-17(23)24)21(3)18(26)20-16(14)25/h11-12H,4-10H2,1-3H3,(H,20,25,26)/t12-/m0/s1
InChIKeyOYRJZUYEDRQYAA-LBPRGKRZSA-N
XLogP1.11
TPSA80.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4,7-dimethyl-6-[3-[(3S)-3-methylpiperidin-1-yl]propyl]purino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 4,7-dimethyl-6-[3-[(3S)-3-methylpiperidin-1-yl]propyl]purino[7,8-a]imidazole-1,3-dione (CID 41334235) is 4,7-dimethyl-6-[3-[(3S)-3-methylpiperidin-1-yl]propyl]purino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 4,7-dimethyl-6-[3-[(3S)-3-methylpiperidin-1-yl]propyl]purino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 4,7-dimethyl-6-[3-[(3S)-3-methylpiperidin-1-yl]propyl]purino[7,8-a]imidazole-1,3-dione is Cc1cn2c3c(=O)[nH]c(=O)n(C)c3nc2n1CCCN1CCC[C@H](C)C1.
What is the InChIKey of 4,7-dimethyl-6-[3-[(3S)-3-methylpiperidin-1-yl]propyl]purino[7,8-a]imidazole-1,3-dione?
The InChIKey is OYRJZUYEDRQYAA-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H26N6O2/c1-12-6-4-7-22(10-12)8-5-9-23-13(2)11-24-14-15(19-17(23)24)21(3)18(26)20-16(14)25/h11-12H,4-10H2,1-3H3,(H,20,25,26)/t12-/m0/s1.
What are the key properties of 4,7-dimethyl-6-[3-[(3S)-3-methylpiperidin-1-yl]propyl]purino[7,8-a]imidazole-1,3-dione?
4,7-dimethyl-6-[3-[(3S)-3-methylpiperidin-1-yl]propyl]purino[7,8-a]imidazole-1,3-dione has a molecular weight of 358.45 g/mol, XLogP of 1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dimethyl-6-[3-[(3S)-3-methylpiperidin-1-yl]propyl]purino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 41334235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).